Artículos de revistas
Comparative parametric method 6 (PM6) and Recife model 1 (RM1) study of trans-stilbene
Registro en:
Molecular Simulation. Taylor & Francis Ltd, v. 38, n. 1, n. 1, n. 7, 2012.
0892-7022
WOS:000298361100001
10.1080/08927022.2011.597392
Autor
Camilo, A
dos Santos, RPB
Coluci, VR
Galvao, DS
Institución
Resumen
Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) In this paper, we report a comparative parametric method 6 (PM6) and Recife model 1 (RM1) study of trans-stilbene in its ground and (excited) singlet, triplet and ionic (positive and negative polarons and bipolarons) states. We evaluated the accuracy of the recently developed PM6 and RM1 comparing the obtained results with other semi-empirical, ab initio methods and available experimental data. PM6 and RM1 predict non-planar ground and singlet states for trans-stilbene, in agreement with the PM5 and the Austin model 1. On the other hand, the PM3 predicts planar configurations, which is in agreement with the available experimental data. PM6 and RM1 overestimate the cis-trans isomerisation energy as well as the ionisation potential of both cis-and trans-stilbene. In spite of the developments of these new methods, PM3 continues to be the only one of these methods to correctly predict the conformation of stilbene. 38 1 1 7 Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) IMMP/MCT THEO-NANO Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) Fundacao Araucaria Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)